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	hartrees
Energy at 0K	-312.847453
Energy at 298.15K
HF Energy	-312.781296
Nuclear repulsion energy	183.371941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3395	3395	11.16	19.58	0.23	0.38
2	A	3383	3383	1.08	47.77	0.38	0.55
3	A	3289	3289	0.32	57.27	0.02	0.04
4	A	1688	1688	0.24	16.05	0.75	0.86
5	A	1665	1665	1.31	16.19	0.75	0.86
6	A	1563	1563	10.03	5.60	0.66	0.80
7	A	1404	1404	0.21	27.51	0.74	0.85
8	A	1321	1321	1.43	9.05	0.73	0.84
9	A	1228	1228	9.07	1.53	0.75	0.86
10	A	1113	1113	0.96	5.27	0.58	0.73
11	A	919	919	1.05	9.78	0.19	0.32
12	A	531	531	0.31	0.97	0.72	0.84
13	A	226	226	1.44	0.26	0.37	0.54
14	A	74	74	1.14	0.09	0.74	0.85
15	B	3501	3501	1.13	27.60	0.75	0.86
16	B	3390	3390	9.37	34.93	0.75	0.86
17	B	3288	3288	24.35	19.68	0.75	0.86
18	B	1686	1686	0.71	2.01	0.75	0.86
19	B	1528	1528	17.63	2.86	0.75	0.86
20	B	1513	1513	9.49	0.36	0.75	0.86
21	B	1328	1328	6.11	0.37	0.75	0.86
22	B	1249	1249	18.38	1.86	0.75	0.86
23	B	1177	1177	6.08	5.08	0.75	0.86
24	B	1044	1044	0.06	3.43	0.75	0.86
25	B	848	848	0.58	1.38	0.75	0.86
26	B	406	406	1.87	0.40	0.75	0.86
27	B	117	117	2.21	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.014
C2	0.000	1.297	0.131
C3	0.000	-1.297	0.131
F4	1.174	1.391	-0.638
F5	-1.174	-1.391	-0.638
H6	0.893	-0.009	1.660
H7	-0.893	0.009	1.660
H8	-0.893	1.277	-0.537
H9	-0.095	2.190	0.793
H10	0.893	-1.277	-0.537
H11	0.095	-2.190	0.793

	C1	C2	C3	F4	F5	H6	H7	H8	H9	H10	H11
C1		1.5693	1.5693	2.4582	2.4582	1.1026	1.1026	2.1986	2.2036	2.1986	2.2036
C2	1.5693		2.5948	1.4065	3.0327	2.2007	2.1900	1.1157	1.1156	2.8054	3.5513
C3	1.5693	2.5948		3.0327	1.4065	2.1900	2.2007	2.8054	3.5513	1.1157	1.1156
F4	2.4582	1.4065	3.0327		3.6399	2.7061	3.3862	2.0725	2.0729	2.6843	4.0049
F5	2.4582	3.0327	1.4065	3.6399		3.3862	2.7061	2.6843	4.0049	2.0725	2.0729
H6	1.1026	2.2007	2.1900	2.7061	3.3862		1.7866	3.1101	2.5625	2.5368	2.4796
H7	1.1026	2.1900	2.2007	3.3862	2.7061	1.7866		2.5368	2.4796	3.1101	2.5625
H8	2.1986	1.1157	2.8054	2.0725	2.6843	3.1101	2.5368		1.8003	3.1162	3.8426
H9	2.2036	1.1156	3.5513	2.0729	4.0049	2.5625	2.4796	1.8003		3.8426	4.3849
H10	2.1986	2.8054	1.1157	2.6843	2.0725	2.5368	3.1101	3.1162	3.8426		1.8003
H11	2.2036	3.5513	1.1156	4.0049	2.0729	2.4796	2.5625	3.8426	4.3849	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.275	C1	C2	H8	108.759
C1	C2	H9	109.150	C1	C3	F5	111.275
C1	C3	H10	108.759	C1	C3	H11	109.150
C2	C1	C3	111.527	C2	C1	H6	109.664
C2	C1	H7	108.846	C3	C1	H6	108.846
C3	C1	H7	109.664	F4	C2	H8	109.973
F4	C2	H9	110.015	F5	C3	H10	109.973
F5	C3	H11	110.015	H6	C1	H7	108.234
H8	C2	H9	107.583	H10	C3	H11	107.583

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH2F (1,3-difluoropropane)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for CH₂FCH₂CH₂F (1,3-difluoropropane)